5-(3-fluoro-4-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 474458
• 分子式: C13H13FN2O2
• 平均质量: 248.2529232
• 单一同位素质量: 248.09610589
• SMILES: n1c(noc1c1cc(c(cc1)C)F)C1COCC1
• Canonical SMILES: Cc1ccc(cc1F)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H13FN2O2/c1-8-2-3-9(6-11(8)14)13-15-12(16-18-13)10-4-5-17-7-10/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: HWYHECBQCRGQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-fluoro-4-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-fluoro-4-methylphenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0337093
• LogD (pH = 7.4): 3.0337093
• Log P: 3.0337093
• 摩尔折射率: 75.6534 cm^3
• 极化性: 24.436007 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.1
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2